N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate

C38H78N3O5S+ — CID 56843888

About N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate

N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate (PubChem CID 56843888) has the molecular formula C38H78N3O5S+ and a molecular weight of 689.12 g/mol. Its IUPAC name is N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate.

Molecular Properties

• Compound Name: N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate
• PubChem CID: 56843888
• Molecular Formula: C38H78N3O5S+
• Molecular Weight: 689.12 g/mol
• Exact Mass: 688.57
• IUPAC Name: N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CC[NH+]=C1CCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
• InChI: InChI=1S/C37H73N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-38-32-34-40(36,3)35-33-39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-35H2,1-3H3;1H3,(H,2,3,4)/p+1
• InChIKey: ZWDYOMHYDBEDHD-UHFFFAOYSA-O
• XLogP: 8.10
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.12
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate?

The IUPAC name of N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate (CID 56843888) is N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate.

What is the SMILES notation for N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate?

The canonical SMILES for N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate is CCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CC[NH+]=C1CCCCCCCCCCCCCCC.COS(=O)(=O)[O-].

What is the InChIKey of N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate?

The InChIKey is ZWDYOMHYDBEDHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H73N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-38-32-34-40(36,3)35-33-39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-35H2,1-3H3;1H3,(H,2,3,4)/p+1.

What are the key properties of N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate?

N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate has a molecular weight of 689.12 g/mol, XLogP of 8.10, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-methyl-2-pentadecyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]hexadecanamide;methyl sulfate is sourced from PubChem (CID 56843888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).